Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/390486/Gau-1704605.inp" -scrdir="/scratch/webmo-1704971/390486/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1704606. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- BF3 boron trifluoride --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.52 B2 1.52 B3 1.52 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,3) 1.52 estimate D2E/DX2 ! ! R3 R(1,4) 1.52 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.520000 3 9 0 1.316359 0.000000 -0.760000 4 9 0 -1.316359 0.000000 -0.760000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.520000 0.000000 3 F 1.520000 2.632717 0.000000 4 F 1.520000 2.632717 2.632717 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.520000 0.000000 3 9 0 1.316359 -0.760000 -0.000000 4 9 0 -1.316359 -0.760000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6757649 7.6757649 3.8378824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 95.8423885075 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.10D-03 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 ExpMin= 3.15D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (A1') (A2') (E') (E') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2') (A1') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -324.594043239 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.73558 -24.73558 -24.73557 -7.02054 -1.23444 Alpha occ. eigenvalues -- -1.21551 -1.21551 -0.61045 -0.55072 -0.55072 Alpha occ. eigenvalues -- -0.50349 -0.46797 -0.46797 -0.46207 -0.46207 Alpha occ. eigenvalues -- -0.44502 Alpha virt. eigenvalues -- -0.08261 -0.06810 0.03102 0.03102 0.04056 Alpha virt. eigenvalues -- 0.05286 0.13720 0.13720 0.19344 0.19344 Alpha virt. eigenvalues -- 0.21985 0.21985 0.22966 0.27952 0.28749 Alpha virt. eigenvalues -- 0.29404 0.29404 0.29826 0.36869 0.37115 Alpha virt. eigenvalues -- 0.37115 0.40860 0.48592 0.48592 0.49543 Alpha virt. eigenvalues -- 0.49543 0.72637 0.76050 0.76050 1.24871 Alpha virt. eigenvalues -- 1.24871 1.29086 1.32047 1.32047 1.32316 Alpha virt. eigenvalues -- 1.33488 1.35963 1.35963 1.64630 1.74802 Alpha virt. eigenvalues -- 1.74802 1.78855 1.78855 1.79047 1.79087 Alpha virt. eigenvalues -- 1.79087 1.92163 1.94711 1.94715 2.02870 Alpha virt. eigenvalues -- 2.02870 2.06413 2.06413 2.17547 2.17547 Alpha virt. eigenvalues -- 2.20441 2.21760 2.36193 2.36193 2.55176 Alpha virt. eigenvalues -- 2.55176 2.91129 3.31368 3.31368 6.22853 Alpha virt. eigenvalues -- 6.22853 6.27137 6.27394 6.27910 6.27910 Alpha virt. eigenvalues -- 6.32377 6.38374 6.38374 8.97739 8.98146 Alpha virt. eigenvalues -- 8.98600 8.98600 9.00892 9.00892 9.06008 Alpha virt. eigenvalues -- 9.08543 9.13878 9.13878 9.31888 9.31888 Alpha virt. eigenvalues -- 9.35349 9.52817 9.52817 14.36529 66.72925 Alpha virt. eigenvalues -- 66.74488 66.74488 Condensed to atoms (all electrons): 1 2 3 4 1 B 2.907531 0.320644 0.320644 0.320644 2 F 0.320644 9.020367 0.017918 0.017918 3 F 0.320644 0.017918 9.020367 0.017918 4 F 0.320644 0.017918 0.017918 9.020367 Mulliken charges: 1 1 B 1.130538 2 F -0.376846 3 F -0.376846 4 F -0.376846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 1.130538 2 F -0.376846 3 F -0.376846 4 F -0.376846 Electronic spatial extent (au): = 272.0199 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7444 YY= -23.7444 ZZ= -18.7595 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6617 YY= -1.6617 ZZ= 3.3233 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.3026 ZZZ= -0.0000 XYY= 0.0000 XXY= 2.3026 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.3552 YYYY= -124.3552 ZZZZ= -13.8943 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -41.4517 XXZZ= -22.6972 YYZZ= -22.6972 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 9.584238850750D+01 E-N=-9.642538026129D+02 KE= 3.226772699388D+02 Symmetry A1 KE= 2.033380490170D+02 Symmetry A2 KE= 6.444140986345D+00 Symmetry B1 KE= 1.010861759626D+02 Symmetry B2 KE= 1.180890397289D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 -0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.118008518 3 9 -0.102198375 -0.000000000 0.059004259 4 9 0.102198375 0.000000000 0.059004259 ------------------------------------------------------------------- Cartesian Forces: Max 0.118008518 RMS 0.059004259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118008518 RMS 0.077254710 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30367 R2 0.00000 0.30367 R3 0.00000 0.00000 0.30367 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00369 ITU= 0 Eigenvalues --- 0.00369 0.25000 0.25000 0.30367 0.30367 Eigenvalues --- 0.30367 RFO step: Lambda=-1.02786962D-01 EMin= 3.69060726D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.11801 0.00000 -0.17321 -0.17321 2.69918 R2 2.87238 -0.11801 0.00000 -0.17321 -0.17321 2.69918 R3 2.87238 -0.11801 0.00000 -0.17321 -0.17321 2.69918 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.118009 0.000450 NO RMS Force 0.077255 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-4.765407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000000 -0.000000 0.000000 2 9 0 0.000000 -0.000000 1.428344 3 9 0 1.236982 -0.000000 -0.714172 4 9 0 -1.236982 0.000000 -0.714172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.428344 0.000000 3 F 1.428344 2.473964 0.000000 4 F 1.428344 2.473964 2.473964 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 -0.000000 1.428344 0.000000 3 9 0 1.236982 -0.714172 0.000000 4 9 0 -1.236982 -0.714172 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6924724 8.6924724 4.3462362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 101.9925515481 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 6.95D-04 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390486/Gau-1704606.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (A1') (E') (E') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (E') (E') (A1') (E") (E") (A1') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') ExpMin= 3.15D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -324.647898686 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000000 0.000000000 -0.000000000 2 9 0.000000000 0.000000000 -0.085398351 3 9 -0.073957142 -0.000000000 0.042699176 4 9 0.073957142 0.000000000 0.042699176 ------------------------------------------------------------------- Cartesian Forces: Max 0.085398351 RMS 0.042699176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085398351 RMS 0.055906344 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.39D-02 DEPred=-4.77D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26520 R2 -0.03846 0.26520 R3 -0.03846 -0.03846 0.26520 A1 -0.00000 -0.00000 -0.00000 0.25000 A2 0.00000 0.00000 0.00000 -0.00000 0.25000 A3 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00369 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.18827 0.25000 0.25000 0.30367 Eigenvalues --- 0.30367 RFO step: Lambda= 0.00000000D+00 EMin= 3.69060726D-03 Quartic linear search produced a step of 1.30716. Iteration 1 RMS(Cart)= 0.13093073 RMS(Int)= 0.01728784 Iteration 2 RMS(Cart)= 0.01728784 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.45D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69918 -0.08540 -0.22641 0.00000 -0.22641 2.47277 R2 2.69918 -0.08540 -0.22641 0.00000 -0.22641 2.47277 R3 2.69918 -0.08540 -0.22641 -0.00000 -0.22641 2.47277 A1 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.085398 0.000450 NO RMS Force 0.055906 0.000300 NO Maximum Displacement 0.226408 0.001800 NO RMS Displacement 0.148219 0.001200 NO Predicted change in Energy=-4.352794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 1.308534 3 9 0 1.133224 -0.000000 -0.654267 4 9 0 -1.133224 0.000000 -0.654267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.308534 0.000000 3 F 1.308534 2.266447 0.000000 4 F 1.308534 2.266447 2.266447 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 -0.000000 1.308534 0.000000 3 9 0 1.133224 -0.654267 0.000000 4 9 0 -1.133224 -0.654267 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3571143 10.3571143 5.1785571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3310181699 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.82D-04 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390486/Gau-1704606.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1") (A2') (A1') (E") (E") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (A2') (E') (E') (A1") (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') ExpMin= 3.15D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -324.679013344 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.005584629 3 9 0.004836431 -0.000000000 -0.002792315 4 9 -0.004836431 0.000000000 -0.002792315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005584629 RMS 0.002792315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005584629 RMS 0.003655998 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.11D-02 DEPred=-4.35D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 8.4853D-01 1.1764D+00 Trust test= 7.15D-01 RLast= 3.92D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33640 R2 0.03273 0.33640 R3 0.03273 0.03273 0.33640 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 -0.00000 0.00369 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.25000 0.25000 0.30367 0.30367 Eigenvalues --- 0.40185 RFO step: Lambda= 0.00000000D+00 EMin= 3.69060726D-03 Quartic linear search produced a step of -0.04402. Iteration 1 RMS(Cart)= 0.00652451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.40D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47277 0.00558 0.00997 0.00000 0.00997 2.48274 R2 2.47277 0.00558 0.00997 -0.00000 0.00997 2.48274 R3 2.47277 0.00558 0.00997 -0.00000 0.00997 2.48274 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005585 0.000450 NO RMS Force 0.003656 0.000300 NO Maximum Displacement 0.009966 0.001800 NO RMS Displacement 0.006525 0.001200 NO Predicted change in Energy=-1.071019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.313808 3 9 0 1.137791 -0.000000 -0.656904 4 9 0 -1.137791 0.000000 -0.656904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.313808 0.000000 3 F 1.313808 2.275582 0.000000 4 F 1.313808 2.275582 2.275582 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.313808 -0.000000 3 9 0 1.137791 -0.656904 0.000000 4 9 0 -1.137791 -0.656904 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2741288 10.2741288 5.1370644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.8841061620 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.92D-04 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390486/Gau-1704606.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -324.679095344 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000000 0.000000000 -0.000000000 2 9 0.000000000 0.000000000 -0.000068510 3 9 -0.000059332 -0.000000000 0.000034255 4 9 0.000059332 0.000000000 0.000034255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068510 RMS 0.000034255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068510 RMS 0.000044851 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.20D-05 DEPred=-1.07D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.4270D+00 5.1787D-02 Trust test= 7.66D-01 RLast= 1.73D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39152 R2 0.08785 0.39152 R3 0.08785 0.08785 0.39152 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00369 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.25000 0.25000 0.30367 0.30367 Eigenvalues --- 0.56722 RFO step: Lambda= 0.00000000D+00 EMin= 3.69060726D-03 Quartic linear search produced a step of -0.01232. Iteration 1 RMS(Cart)= 0.00008038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48274 -0.00007 -0.00012 0.00000 -0.00012 2.48261 R2 2.48274 -0.00007 -0.00012 -0.00000 -0.00012 2.48261 R3 2.48274 -0.00007 -0.00012 -0.00000 -0.00012 2.48261 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.240886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3138 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3138 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3138 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 1.313808 3 9 0 1.137791 -0.000000 -0.656904 4 9 0 -1.137791 0.000000 -0.656904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.313808 0.000000 3 F 1.313808 2.275582 0.000000 4 F 1.313808 2.275582 2.275582 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.313808 0.000000 3 9 0 1.137791 -0.656904 0.000000 4 9 0 -1.137791 -0.656904 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2741288 10.2741288 5.1370644 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1') (E') (E') (A1") (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.72502 -24.72502 -24.72501 -6.92221 -1.28671 Alpha occ. eigenvalues -- -1.24877 -1.24877 -0.62335 -0.58686 -0.58686 Alpha occ. eigenvalues -- -0.54659 -0.48194 -0.48194 -0.47268 -0.47268 Alpha occ. eigenvalues -- -0.44030 Alpha virt. eigenvalues -- -0.01749 0.00504 0.03711 0.03711 0.04920 Alpha virt. eigenvalues -- 0.14211 0.18803 0.18803 0.22629 0.22629 Alpha virt. eigenvalues -- 0.24024 0.24380 0.24380 0.27615 0.30020 Alpha virt. eigenvalues -- 0.30938 0.33779 0.33779 0.39099 0.45073 Alpha virt. eigenvalues -- 0.45073 0.49511 0.52703 0.52703 0.52714 Alpha virt. eigenvalues -- 0.52714 0.73960 0.82429 0.82429 1.24989 Alpha virt. eigenvalues -- 1.26804 1.26804 1.29719 1.29719 1.33357 Alpha virt. eigenvalues -- 1.36425 1.38347 1.38347 1.72135 1.72135 Alpha virt. eigenvalues -- 1.72820 1.72820 1.74781 1.78874 1.85905 Alpha virt. eigenvalues -- 1.85905 1.94117 2.02462 2.07948 2.07948 Alpha virt. eigenvalues -- 2.16086 2.16086 2.16757 2.32411 2.33639 Alpha virt. eigenvalues -- 2.41162 2.41162 2.68502 2.68502 2.96789 Alpha virt. eigenvalues -- 2.96789 3.33174 3.46222 3.46222 6.25132 Alpha virt. eigenvalues -- 6.25132 6.25983 6.29444 6.29444 6.31948 Alpha virt. eigenvalues -- 6.34225 6.65697 6.65697 8.97912 8.99939 Alpha virt. eigenvalues -- 8.99939 9.05517 9.05675 9.05675 9.11162 Alpha virt. eigenvalues -- 9.19343 9.24671 9.24671 9.50000 9.50000 Alpha virt. eigenvalues -- 9.64531 9.66379 9.66379 14.95013 66.77860 Alpha virt. eigenvalues -- 66.77860 66.78917 Condensed to atoms (all electrons): 1 2 3 4 1 B 2.944305 0.370657 0.370657 0.370657 2 F 0.370657 8.883234 0.030342 0.030342 3 F 0.370657 0.030342 8.883234 0.030342 4 F 0.370657 0.030342 0.030342 8.883234 Mulliken charges: 1 1 B 0.943725 2 F -0.314575 3 F -0.314575 4 F -0.314575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.943725 2 F -0.314575 3 F -0.314575 4 F -0.314575 Electronic spatial extent (au): = 212.7581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1241 YY= -22.1241 ZZ= -18.0680 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3520 YY= -1.3520 ZZ= 2.7040 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -1.7319 ZZZ= 0.0000 XYY= -0.0000 XXY= 1.7319 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.1909 YYYY= -94.1909 ZZZZ= -12.7188 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -31.3970 XXZZ= -17.5132 YYZZ= -17.5132 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.108841061620D+02 E-N=-9.951292394858D+02 KE= 3.237777577738D+02 Symmetry A1 KE= 2.041003719042D+02 Symmetry A2 KE= 6.493849386680D+00 Symmetry B1 KE= 1.015954082057D+02 Symmetry B2 KE= 1.158812827719D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: B F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Variables: B1=1.31380804 B2=1.31380804 B3=1.31380804 A1=120. A2=120. D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\B1F3\ESSELMAN\30-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\BF3 boron trifluoride\\0,1\B,0. ,0.,0.\F,0.,0.,1.3138080431\F,1.1377911411,0.,-0.6569040216\F,-1.13779 11411,0.,-0.6569040216\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-324.6 790953\RMSD=6.007e-09\RMSF=3.426e-05\Dipole=0.,0.,0.\Quadrupole=-1.005 1846,2.0103691,-1.0051846,0.,0.,0.\PG=D03H [O(B1),3C2(F1)]\\@ The archive entry for this job was punched. HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 1 minutes 38.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:31:58 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/390486/Gau-1704606.chk" --------------------- BF3 boron trifluoride --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). B,0,0.,0.,0. F,0,0.,0.,1.3138080431 F,0,1.1377911411,0.,-0.6569040216 F,0,-1.1377911411,0.,-0.6569040216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3138 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3138 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3138 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 1.313808 3 9 0 1.137791 -0.000000 -0.656904 4 9 0 -1.137791 0.000000 -0.656904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.313808 0.000000 3 F 1.313808 2.275582 0.000000 4 F 1.313808 2.275582 2.275582 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 -0.000000 1.313808 -0.000000 3 9 0 1.137791 -0.656904 -0.000000 4 9 0 -1.137791 -0.656904 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2741288 10.2741288 5.1370644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.8841061620 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.92D-04 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390486/Gau-1704606.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1') (E') (E') (A1") (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -324.679095344 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 108 NOA= 16 NOB= 16 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.29108105D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32376510. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.64D-14 1.11D-08 XBig12= 6.74D+00 1.26D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.64D-14 1.11D-08 XBig12= 1.35D+00 3.99D-01. 9 vectors produced by pass 2 Test12= 1.64D-14 1.11D-08 XBig12= 2.04D-02 3.92D-02. 9 vectors produced by pass 3 Test12= 1.64D-14 1.11D-08 XBig12= 5.79D-04 9.09D-03. 9 vectors produced by pass 4 Test12= 1.64D-14 1.11D-08 XBig12= 1.94D-06 4.82D-04. 8 vectors produced by pass 5 Test12= 1.64D-14 1.11D-08 XBig12= 6.55D-09 1.46D-05. 6 vectors produced by pass 6 Test12= 1.64D-14 1.11D-08 XBig12= 2.73D-11 9.58D-07. 3 vectors produced by pass 7 Test12= 1.64D-14 1.11D-08 XBig12= 8.56D-14 9.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 14.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1') (E') (E') (A1") (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.72502 -24.72502 -24.72501 -6.92221 -1.28671 Alpha occ. eigenvalues -- -1.24877 -1.24877 -0.62335 -0.58686 -0.58686 Alpha occ. eigenvalues -- -0.54659 -0.48194 -0.48194 -0.47268 -0.47268 Alpha occ. eigenvalues -- -0.44030 Alpha virt. eigenvalues -- -0.01749 0.00504 0.03711 0.03711 0.04920 Alpha virt. eigenvalues -- 0.14211 0.18803 0.18803 0.22629 0.22629 Alpha virt. eigenvalues -- 0.24024 0.24380 0.24380 0.27615 0.30020 Alpha virt. eigenvalues -- 0.30938 0.33779 0.33779 0.39099 0.45073 Alpha virt. eigenvalues -- 0.45073 0.49511 0.52703 0.52703 0.52714 Alpha virt. eigenvalues -- 0.52714 0.73960 0.82429 0.82429 1.24989 Alpha virt. eigenvalues -- 1.26804 1.26804 1.29719 1.29719 1.33357 Alpha virt. eigenvalues -- 1.36425 1.38347 1.38347 1.72135 1.72135 Alpha virt. eigenvalues -- 1.72820 1.72820 1.74781 1.78874 1.85905 Alpha virt. eigenvalues -- 1.85905 1.94117 2.02462 2.07948 2.07948 Alpha virt. eigenvalues -- 2.16086 2.16086 2.16757 2.32411 2.33639 Alpha virt. eigenvalues -- 2.41162 2.41162 2.68502 2.68502 2.96789 Alpha virt. eigenvalues -- 2.96789 3.33174 3.46222 3.46222 6.25132 Alpha virt. eigenvalues -- 6.25132 6.25983 6.29444 6.29444 6.31948 Alpha virt. eigenvalues -- 6.34225 6.65697 6.65697 8.97912 8.99939 Alpha virt. eigenvalues -- 8.99939 9.05517 9.05675 9.05675 9.11162 Alpha virt. eigenvalues -- 9.19343 9.24671 9.24671 9.50000 9.50000 Alpha virt. eigenvalues -- 9.64531 9.66379 9.66379 14.95013 66.77860 Alpha virt. eigenvalues -- 66.77860 66.78917 Condensed to atoms (all electrons): 1 2 3 4 1 B 2.944306 0.370657 0.370657 0.370657 2 F 0.370657 8.883234 0.030342 0.030342 3 F 0.370657 0.030342 8.883234 0.030342 4 F 0.370657 0.030342 0.030342 8.883234 Mulliken charges: 1 1 B 0.943725 2 F -0.314575 3 F -0.314575 4 F -0.314575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.943725 2 F -0.314575 3 F -0.314575 4 F -0.314575 APT charges: 1 1 B 1.703927 2 F -0.567957 3 F -0.567971 4 F -0.567971 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.703927 2 F -0.567957 3 F -0.567971 4 F -0.567971 Electronic spatial extent (au): = 212.7581 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1241 YY= -22.1241 ZZ= -18.0680 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3520 YY= -1.3520 ZZ= 2.7040 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7319 ZZZ= 0.0000 XYY= -0.0000 XXY= 1.7319 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.1909 YYYY= -94.1909 ZZZZ= -12.7188 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.3970 XXZZ= -17.5132 YYZZ= -17.5132 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.108841061620D+02 E-N=-9.951292359458D+02 KE= 3.237777557734D+02 Symmetry A1 KE= 2.041003710865D+02 Symmetry A2 KE= 6.493849227218D+00 Symmetry B1 KE= 1.015954075288D+02 Symmetry B2 KE= 1.158812793092D+01 Exact polarizability: 16.317 -0.000 16.318 -0.000 -0.000 11.736 Approx polarizability: 19.910 -0.000 19.910 -0.000 -0.000 14.775 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4945 -0.0384 -0.0026 2.5100 4.8090 4.8092 Low frequencies --- 471.1172 471.1205 681.0047 Diagonal vibrational polarizability: 7.5260739 7.5247901 5.7848008 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- 471.1172 471.1205 681.0047 Red. masses -- 17.8676 17.8676 11.8135 Frc consts -- 2.3365 2.3366 3.2280 IR Inten -- 13.4759 13.4728 99.6909 Atom AN X Y Z X Y Z X Y Z 1 5 -0.38 0.00 0.00 -0.00 -0.38 -0.00 0.00 -0.00 0.95 2 9 0.60 0.00 -0.00 0.00 -0.46 0.00 -0.00 0.00 -0.18 3 9 -0.19 0.46 -0.00 0.46 0.34 0.00 -0.00 0.00 -0.18 4 9 -0.19 -0.46 -0.00 -0.46 0.34 0.00 -0.00 0.00 -0.18 4 5 6 A1' E' E' Frequencies -- 880.9152 1434.8200 1434.8294 Red. masses -- 18.9984 12.2975 12.2975 Frc consts -- 8.6863 14.9163 14.9165 IR Inten -- 0.0000 450.7490 450.6879 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.92 0.00 -0.00 -0.00 0.92 0.00 2 9 -0.00 0.58 -0.00 -0.03 -0.00 0.00 0.00 -0.33 -0.00 3 9 0.50 -0.29 -0.00 -0.25 0.13 0.00 0.13 -0.10 -0.00 4 9 -0.50 -0.29 -0.00 -0.25 -0.13 0.00 -0.13 -0.10 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 68.00452 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 175.658806 175.658806 351.317613 X 0.968383 -0.249467 0.000000 Y 0.249467 0.968383 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.49308 0.49308 0.24654 Rotational constants (GHZ): 10.27413 10.27413 5.13706 Zero-point vibrational energy 32142.5 (Joules/Mol) 7.68224 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 677.83 677.84 979.81 1267.44 2064.39 (Kelvin) 2064.40 Zero-point correction= 0.012242 (Hartree/Particle) Thermal correction to Energy= 0.015759 Thermal correction to Enthalpy= 0.016703 Thermal correction to Gibbs Free Energy= -0.012226 Sum of electronic and zero-point Energies= -324.666853 Sum of electronic and thermal Energies= -324.663336 Sum of electronic and thermal Enthalpies= -324.662392 Sum of electronic and thermal Free Energies= -324.691321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.889 10.170 60.886 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.569 Rotational 0.889 2.981 20.337 Vibrational 8.112 4.209 1.980 Vibration 1 0.828 1.314 0.734 Vibration 2 0.828 1.314 0.734 Q Log10(Q) Ln(Q) Total Bot 0.420108D+06 5.623361 12.948267 Total V=0 0.179674D+12 11.254484 25.914407 Vib (Bot) 0.306822D-05 -5.513114 -12.694414 Vib (Bot) 1 0.357693D+00 -0.446490 -1.028081 Vib (Bot) 2 0.357689D+00 -0.446494 -1.028091 Vib (V=0) 0.131223D+01 0.118009 0.271727 Vib (V=0) 1 0.111477D+01 0.047186 0.108649 Vib (V=0) 2 0.111477D+01 0.047185 0.108648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220425D+08 7.343261 16.908482 Rotational 0.621175D+04 3.793214 8.734199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000000 0.000000000 0.000000000 2 9 -0.000000000 0.000000000 -0.000068507 3 9 -0.000059328 -0.000000000 0.000034253 4 9 0.000059328 0.000000000 0.000034253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068507 RMS 0.000034253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068507 RMS 0.000044848 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46559 R2 0.04617 0.46559 R3 0.04617 0.04617 0.46559 A1 0.01902 0.01902 -0.03804 0.13002 A2 0.01902 -0.03804 0.01902 -0.06501 0.13002 A3 -0.03804 0.01902 0.01902 -0.06501 -0.06501 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 D1 A3 0.13002 D1 -0.00000 0.08314 ITU= 0 Eigenvalues --- 0.08314 0.18135 0.18135 0.43310 0.43310 Eigenvalues --- 0.55793 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.39D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48274 -0.00007 0.00000 -0.00012 -0.00012 2.48261 R2 2.48274 -0.00007 0.00000 -0.00012 -0.00012 2.48261 R3 2.48274 -0.00007 0.00000 -0.00012 -0.00012 2.48261 A1 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.261768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3138 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3138 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3138 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.147901D+02 0.219167D+01 0.243856D+01 aniso 0.458176D+01 0.678946D+00 0.755430D+00 xx 0.163170D+02 0.241793D+01 0.269031D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.117356D+02 0.173904D+01 0.193494D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.163177D+02 0.241804D+01 0.269043D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\B1F3\ESSELMAN\30-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\BF3 boron trifluoride\\0,1\B,0.,0.,0.\F,0.,0.,1.3138080431\ F,1.1377911411,0.,-0.6569040216\F,-1.1377911411,0.,-0.6569040216\\Vers ion=ES64L-G16RevC.01\State=1-A1'\HF=-324.6790953\RMSD=9.948e-10\RMSF=3 .425e-05\ZeroPoint=0.0122424\Thermal=0.0157591\ETot=-324.6633362\HTot= -324.662392\GTot=-324.6913209\Dipole=0.,0.,0.\DipoleDeriv=2.0702868,0. ,0.,0.,0.971364,0.,0.,0.,2.0701296,-0.4181258,0.,0.,0.,-0.3237912,0.,0 .,0.,-0.9619548,-0.826039,0.,0.2354959,0.,-0.3237888,0.,0.2354929,0.,- 0.5540852,-0.826039,0.,-0.2354959,0.,-0.3237888,0.,-0.2354929,0.,-0.55 40852\Polar=16.3170008,0.,11.7356095,0.,0.,16.3177315\Quadrupole=-1.00 51844,2.0103687,-1.0051844,0.,0.,0.\PG=D03H [O(B1),3C2(F1)]\NImag=0\\0 .65212294,0.,0.16193945,0.,0.,0.65213540,-0.05514024,0.,0.,0.06329959, 0.,-0.05397941,0.,0.,0.01800422,0.,0.,-0.37961606,0.,0.,0.46559066,-0. 29849422,0.,0.14050071,-0.00407964,0.,0.02849121,0.36501789,0.,-0.0539 7971,0.,0.,0.01798759,0.,0.,0.01800422,0.14050218,0.,-0.13625943,0.038 89890,0.,-0.04298734,-0.17419714,0.,0.16387236,-0.29849422,0.,-0.14050 071,-0.00407964,0.,-0.02849121,-0.06244118,0.,-0.00520385,0.36501789,0 .,-0.05397971,0.,0.,0.01798759,0.,0.,0.01798759,0.,0.,0.01800422,-0.14 050218,0.,-0.13625943,-0.03889890,0.,-0.04298734,0.00520385,0.,0.01537 421,0.17419714,0.,0.16387236\\0.,0.,0.,0.,0.,0.00006851,0.00005933,0., -0.00003425,-0.00005933,0.,-0.00003425\\\@ The archive entry for this job was punched. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 1 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:32:02 2026.